7-Benzothiazolesulfonic acid, 2-[4-[2-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-6-methyl-
Basic information
- CAS
68568-78-5- Standard SMILES
CC1=NNC(=O)C1N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1- InChIKey
CGCUWFUGMNRIDL-UHFFFAOYSA-N- Molecular formula
- C18H15N5O4S2
- Average molar mass
- 429.5 g/mol
- Monoisotopic mass
- 429.05654632
Names & identifiers
- Preferred name
- 7-Benzothiazolesulfonic acid, 2-[4-[2-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-6-methyl-
- IUPAC
- 6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
- English name
- 2-[4-[[(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol)-4-yl]azo]phenyl]-6-methyl-7-benzothiazolesulfonic acid
- Molecular formula
- C18H15N5O4S2
- Molecular weight
- 429.47
Names & synonyms
DTXSID108649937-Benzothiazolesulfonic acid, 2-(4-(2-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)phenyl)-6-methyl-7-Benzothiazolesulfonic acid, 2-[4-[2-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-6-methyl-RefChem:545490DTXCID0081345068568-78-57-Benzothiazolesulfonic acid, 2-(4-((4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)phenyl)-6-methyl-7-Benzothiazolesulfonic acid, 2-[4-[(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo]phenyl]-6-methyl-6-Methyl-2-(4-((3-methyl-5-oxo-2-pyrazolin-4-yl)azo)phenyl)-7-benzothiazolesulfonic acidSCHEMBL8923792CGCUWFUGMNRIDL-UHFFFAOYSA-N6-Methyl-2-(4-((3-methyl-5-oxo-2-pyrazolin-4-yl)azo)phenyl-7-benzothiazolesulfonic acid
Show more names
2-[4-[[(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol)-4-yl]azo]phenyl]-6-methyl-7-benzothiazolesulfonic acid
6-Methyl-2-{4-[(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)diazenyl]phenyl}-1,3-benzothiazole-7-sulfonic acid
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 804
Physicochemical properties
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- pka
- -0.27 · -0.27±0.40(Predicted)
- EPA Substance Registry System
- 7 · 7-Benzothiazolesulfonic acid, 2-[4-[(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo]phenyl]-6-methyl- (68568-78-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information7-Benzothiazolesulfonic acid, 2-[4-[2-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl]phenyl]-6-methyl-: INACTIVE
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Related reactions
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Compound notes
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